[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 3-methoxybenzenesulfonate

C34H34FNO6S — CID 87667472

About [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 3-methoxybenzenesulfonate

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 3-methoxybenzenesulfonate (PubChem CID 87667472) has the molecular formula C34H34FNO6S and a molecular weight of 603.71 g/mol. Its IUPAC name is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 3-methoxybenzenesulfonate.

Molecular Properties

• Compound Name: [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 3-methoxybenzenesulfonate
• PubChem CID: 87667472
• Molecular Formula: C34H34FNO6S
• Molecular Weight: 603.71 g/mol
• Exact Mass: 603.21
• IUPAC Name: [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 3-methoxybenzenesulfonate
• SMILES: COc1cccc(S(=O)(=O)Oc2ccc(-c3ccc4c(c3COc3cc(F)ccc3C)C(C)=CC(C)(C)N4)c(OC)c2)c1
• InChI: InChI=1S/C34H34FNO6S/c1-21-10-11-23(35)16-31(21)41-20-29-27(14-15-30-33(29)22(2)19-34(3,4)36-30)28-13-12-25(18-32(28)40-6)42-43(37,38)26-9-7-8-24(17-26)39-5/h7-19,36H,20H2,1-6H3
• InChIKey: XOSXUQNUJXSBFG-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.71
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 3-methoxybenzenesulfonate?

The IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 3-methoxybenzenesulfonate (CID 87667472) is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 3-methoxybenzenesulfonate.

What is the SMILES notation for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 3-methoxybenzenesulfonate?

The canonical SMILES for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 3-methoxybenzenesulfonate is COc1cccc(S(=O)(=O)Oc2ccc(-c3ccc4c(c3COc3cc(F)ccc3C)C(C)=CC(C)(C)N4)c(OC)c2)c1.

What is the InChIKey of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 3-methoxybenzenesulfonate?

The InChIKey is XOSXUQNUJXSBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FNO6S/c1-21-10-11-23(35)16-31(21)41-20-29-27(14-15-30-33(29)22(2)19-34(3,4)36-30)28-13-12-25(18-32(28)40-6)42-43(37,38)26-9-7-8-24(17-26)39-5/h7-19,36H,20H2,1-6H3.

What are the key properties of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 3-methoxybenzenesulfonate?

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 3-methoxybenzenesulfonate has a molecular weight of 603.71 g/mol, XLogP of 7.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 3-methoxybenzenesulfonate is sourced from PubChem (CID 87667472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).